MMsINC Database Search


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MMsINC code: MMs03206587

Type: Neutral
Formula: C₅H₆Cl₃NO₂S

SMILES:

ClC(SCC(N)C(O)=O)=C(Cl)Cl

InChI:

InChI=1/C5H6Cl3NO2S/c6-3(7)4(8)12-1-2(9)5(10)11/h2H,1,9H2,(H,10,11)/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3238 kcal/mol

Physical Properties
Molecular Weight: 250.533 g/mol	logS: -3.3143	SlogP: 2.1923	Reactive groups: 0

Topological Properties
Globularity: 0.0717852	Sterimol/B1: 2.84664	Sterimol/B2: 2.95085	Sterimol/B3: 3.5859
Sterimol/B4: 4.05087	Sterimol/L: 12.3753

Surface and Volume Properties
Accessible surface: 400.914	Positive charged surface: 143.508	Negative charged surface: 257.406	Volume: 179.625
Hydrophobic surface: 217.114	Hydrophilic surface: 183.8

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.